TY  - JOUR
AU  - Antusek, Andrej
AU  - Blasko, Martin
AU  - Urban, Miroslav
AU  - Noga, Pavol
AU  - Kisić, Danilo
AU  - Nenadović, Miloš
AU  - Lončarević, Davor
AU  - Rakočević, Zlatko Lj.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1809
AB  - We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods. Car-Parrinello molecular dynamics (CPMD) simulations of collisions and following chemical kinetics considerations lead to the conclusion that chemical bonds between gold atoms and PE chains are formed. We have identified and characterized by a DFT method various stable structures with C-Au, C-Au-C, C-Au-H and C-Au center dot center dot center dot H-2 types of chemical bonds. The binding energies (BE) of C-Au bonds are as high as 227 kJ mol(-1) and the bond analysis reveals a covalent bonding character. For the experimental detection of these structures in gold implanted PE, we predicted characteristic infra-red (IR) frequencies. The C-Au stretching vibrational modes lie around 500 cm(-1). Other characteristic frequencies lie in a band between 730 cm(-1) and 1500 cm(-1).
T2  - Physical Chemistry Chemical Physics
T1  - Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene
VL  - 19
IS  - 42
SP  - 28897
EP  - 28906
DO  - 10.1039/c7cp05637k
ER  - 

@article{
author = "Antusek, Andrej and Blasko, Martin and Urban, Miroslav and Noga, Pavol and Kisić, Danilo and Nenadović, Miloš and Lončarević, Davor and Rakočević, Zlatko Lj.",
year = "2017",
abstract = "We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods. Car-Parrinello molecular dynamics (CPMD) simulations of collisions and following chemical kinetics considerations lead to the conclusion that chemical bonds between gold atoms and PE chains are formed. We have identified and characterized by a DFT method various stable structures with C-Au, C-Au-C, C-Au-H and C-Au center dot center dot center dot H-2 types of chemical bonds. The binding energies (BE) of C-Au bonds are as high as 227 kJ mol(-1) and the bond analysis reveals a covalent bonding character. For the experimental detection of these structures in gold implanted PE, we predicted characteristic infra-red (IR) frequencies. The C-Au stretching vibrational modes lie around 500 cm(-1). Other characteristic frequencies lie in a band between 730 cm(-1) and 1500 cm(-1).",
journal = "Physical Chemistry Chemical Physics",
title = "Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene",
volume = "19",
number = "42",
pages = "28897-28906",
doi = "10.1039/c7cp05637k"
}

Antusek, A., Blasko, M., Urban, M., Noga, P., Kisić, D., Nenadović, M., Lončarević, D.,& Rakočević, Z. Lj.. (2017). Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene. in Physical Chemistry Chemical Physics, 19(42), 28897-28906.
https://doi.org/10.1039/c7cp05637k

Antusek A, Blasko M, Urban M, Noga P, Kisić D, Nenadović M, Lončarević D, Rakočević ZL. Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene. in Physical Chemistry Chemical Physics. 2017;19(42):28897-28906.
doi:10.1039/c7cp05637k .

Antusek, Andrej, Blasko, Martin, Urban, Miroslav, Noga, Pavol, Kisić, Danilo, Nenadović, Miloš, Lončarević, Davor, Rakočević, Zlatko Lj., "Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene" in Physical Chemistry Chemical Physics, 19, no. 42 (2017):28897-28906,
https://doi.org/10.1039/c7cp05637k . .